(4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal

C29H43FO3 — CID 145121953

IUPAC(4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal
SMILESC=C(/C=C(/OCCOC)C(=C)CC)C(=C)/C(F)=C/C(=C)C(C)/C=C\C(C)CC.C=C(C)C=O
InChIInChI=1S/C25H37FO2.C4H6O/c1-10-18(3)12-13-20(5)21(6)16-24(26)23(8)22(7)17-25(19(4)11-2)28-15-14-27-9;1-4(2)3-5/h12-13,16-18,20H,4,6-8,10-11,14-15H2,1-3,5,9H3;3H,1H2,2H3/b13-12-,24-16+,25-17+;
InChIKeyUQIGADCMFFXURC-XFTQHHIZSA-N
MW458.66 g/mol
LogP8.02
Rot. Bonds15

About (4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal

(4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal (PubChem CID 145121953) has the molecular formula C29H43FO3 and a molecular weight of 458.66 g/mol. Its IUPAC name is (4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal.

Molecular Properties

Compound Name(4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal
PubChem CID145121953
Molecular FormulaC29H43FO3
Molecular Weight458.66 g/mol
Exact Mass458.32
IUPAC Name(4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal
SMILESC=C(/C=C(/OCCOC)C(=C)CC)C(=C)/C(F)=C/C(=C)C(C)/C=C\C(C)CC.C=C(C)C=O
InChIInChI=1S/C25H37FO2.C4H6O/c1-10-18(3)12-13-20(5)21(6)16-24(26)23(8)22(7)17-25(19(4)11-2)28-15-14-27-9;1-4(2)3-5/h12-13,16-18,20H,4,6-8,10-11,14-15H2,1-3,5,9H3;3H,1H2,2H3/b13-12-,24-16+,25-17+;
InChIKeyUQIGADCMFFXURC-XFTQHHIZSA-N
XLogP8.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.66
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal with MolForge

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Related Compounds

2-[(4E,8E,12Z)-8-fluoro-14-methyl-3,6,7,10,11-pentamethylidenepentadeca-4,8,12,14-tetraen-4-yl]oxyethyl prop-2-enoate
CID 145122461
2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-4-yl]oxyethyl prop-2-enoate
CID 145122528
(3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal
CID 143713089
(4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene
CID 145121954
3-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]propanal
CID 176700797
(3E,5E)-5-[[(1E,3Z,6Z)-cycloocta-1,3,6-trien-1-yl]methoxy]-4,7-difluoro-2-methylideneocta-3,5-dienal;ethane
CID 143713088
ethane;(3E,7E)-4-fluoro-8-(2-methoxyethoxy)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene;formaldehyde;prop-1-ene
CID 145121908
acetaldehyde;(3Z,7E)-8-(2-methoxyethoxy)-2,4-dimethyl-5,6,9-trimethylideneundeca-1,3,7-triene;prop-1-ene
CID 145122126
(3E,7E,11Z)-7-fluoro-2-methoxy-4-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-2-enal
CID 145122181
(4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;2-methylprop-2-enal
CID 145122197
2-[(4E,8Z,12Z)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-trien-4-yl]oxyethyl 2-methylprop-2-enoate
CID 145122252
(3E,7Z,11Z)-2-methoxy-3-(2-methoxyethoxy)-7,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;2-methylprop-2-enal
CID 145122350

Frequently Asked Questions

What is the IUPAC name of (4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal?
The IUPAC name of (4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal (CID 145121953) is (4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal.
What is the SMILES notation for (4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal?
The canonical SMILES for (4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal is C=C(/C=C(/OCCOC)C(=C)CC)C(=C)/C(F)=C/C(=C)C(C)/C=C\C(C)CC.C=C(C)C=O.
What is the InChIKey of (4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal?
The InChIKey is UQIGADCMFFXURC-XFTQHHIZSA-N. The full InChI is InChI=1S/C25H37FO2.C4H6O/c1-10-18(3)12-13-20(5)21(6)16-24(26)23(8)22(7)17-25(19(4)11-2)28-15-14-27-9;1-4(2)3-5/h12-13,16-18,20H,4,6-8,10-11,14-15H2,1-3,5,9H3;3H,1H2,2H3/b13-12-,24-16+,25-17+;.
What are the key properties of (4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal?
(4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal has a molecular weight of 458.66 g/mol, XLogP of 8.02, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E,12Z)-8-fluoro-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;2-methylprop-2-enal is sourced from PubChem (CID 145121953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).